N-[2-[(4-chlorophenyl)carbamothioylamino]ethyl]-2-(4-hydroxyphenyl)acetamide

C17H18ClN3O2S — CID 2725844

IUPACN-[2-[(4-chlorophenyl)carbamothioylamino]ethyl]-2-(4-hydroxyphenyl)acetamide
SMILESO=C(Cc1ccc(O)cc1)NCCNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H18ClN3O2S/c18-13-3-5-14(6-4-13)21-17(24)20-10-9-19-16(23)11-12-1-7-15(22)8-2-12/h1-8,22H,9-11H2,(H,19,23)(H2,20,21,24)
InChIKeyOUNRPPJOCWVAJL-UHFFFAOYSA-N
MW363.87 g/mol
LogP2.69
Rot. Bonds6

About N-[2-[(4-chlorophenyl)carbamothioylamino]ethyl]-2-(4-hydroxyphenyl)acetamide

N-[2-[(4-chlorophenyl)carbamothioylamino]ethyl]-2-(4-hydroxyphenyl)acetamide (PubChem CID 2725844) has the molecular formula C17H18ClN3O2S and a molecular weight of 363.87 g/mol. Its IUPAC name is N-[2-[(4-chlorophenyl)carbamothioylamino]ethyl]-2-(4-hydroxyphenyl)acetamide.

Molecular Properties

Compound NameN-[2-[(4-chlorophenyl)carbamothioylamino]ethyl]-2-(4-hydroxyphenyl)acetamide
PubChem CID2725844
Molecular FormulaC17H18ClN3O2S
Molecular Weight363.87 g/mol
Exact Mass363.08
IUPAC NameN-[2-[(4-chlorophenyl)carbamothioylamino]ethyl]-2-(4-hydroxyphenyl)acetamide
SMILESO=C(Cc1ccc(O)cc1)NCCNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H18ClN3O2S/c18-13-3-5-14(6-4-13)21-17(24)20-10-9-19-16(23)11-12-1-7-15(22)8-2-12/h1-8,22H,9-11H2,(H,19,23)(H2,20,21,24)
InChIKeyOUNRPPJOCWVAJL-UHFFFAOYSA-N
XLogP2.69
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chlorophenyl)carbamothioylamino]ethyl]-2-(4-hydroxyphenyl)acetamide?
The IUPAC name of N-[2-[(4-chlorophenyl)carbamothioylamino]ethyl]-2-(4-hydroxyphenyl)acetamide (CID 2725844) is N-[2-[(4-chlorophenyl)carbamothioylamino]ethyl]-2-(4-hydroxyphenyl)acetamide.
What is the SMILES notation for N-[2-[(4-chlorophenyl)carbamothioylamino]ethyl]-2-(4-hydroxyphenyl)acetamide?
The canonical SMILES for N-[2-[(4-chlorophenyl)carbamothioylamino]ethyl]-2-(4-hydroxyphenyl)acetamide is O=C(Cc1ccc(O)cc1)NCCNC(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of N-[2-[(4-chlorophenyl)carbamothioylamino]ethyl]-2-(4-hydroxyphenyl)acetamide?
The InChIKey is OUNRPPJOCWVAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2S/c18-13-3-5-14(6-4-13)21-17(24)20-10-9-19-16(23)11-12-1-7-15(22)8-2-12/h1-8,22H,9-11H2,(H,19,23)(H2,20,21,24).
What are the key properties of N-[2-[(4-chlorophenyl)carbamothioylamino]ethyl]-2-(4-hydroxyphenyl)acetamide?
N-[2-[(4-chlorophenyl)carbamothioylamino]ethyl]-2-(4-hydroxyphenyl)acetamide has a molecular weight of 363.87 g/mol, XLogP of 2.69, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-chlorophenyl)carbamothioylamino]ethyl]-2-(4-hydroxyphenyl)acetamide is sourced from PubChem (CID 2725844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).